Article
Optics
Hemlata Bisht, Abhinav Pratap Singh, Satyabrata Jit, Hirdyesh Mishra
Summary: This paper presents a detailed study on the photophysics of [6,6]-phenyl C61 butyric acid methyl ester (PCBM) in chloroform solution using steady-state and time-domain fluorescence measurements. PCBM exhibits strong absorption in the UV region and weak absorption in the visible range, with no concentration-dependent effects on the absorption profile. PCBM shows dual-structured blue and red emission bands, with the intensity of the blue band increasing and then decreasing with concentration, while the intensity of the red band decreases with increasing concentration. At higher concentrations, a new emission band around 715 nm emerges, showing the possibility of excimer emission. The monomeric unit has a fluorescence decay time of 3.0 ns, while the excimer decay time is around 1.4 ns, and the charge transfer band exhibits multi-exponential fluorescence decay.
JOURNAL OF LUMINESCENCE
(2023)
Article
Nanoscience & Nanotechnology
Xingjuan Ma, Jiaqi Kong, Wei Wang, Xin Li
Summary: Flexible perovskite solar cells (fPSCs) with inverted structure and high efficiencies can be achieved by using 2-methylanisole (2-MEA) as a green solvent for the n-type material PCBM. The use of 1,8-diiodooctane (DIO) as a solvent additive further enhances the solubility of PCBM in 2-MEA solution, leading to improved efficiencies of the flexible PSCs.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Jien Yang, Meng Zhang, Qiong Zhang, Chaochao Qin, Ruiping Qin, Sagar M. Jain, Hairui Liu
Summary: In this study, [6,6]-Phenyl C-61 butyric acid (PCBA) modified zinc oxide nanorods (ZnO NRs) were used as the electron transport layer in perovskite solar cells. The resulting perovskite film coated on the zinc oxide nanorods had improved crystallinity and uniformity, which facilitated charge carrier transportation, reduced recombination losses, and ultimately improved the cells' performance.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Poonam Mahendia, Gayatri Chauhan, Heena Wadhwa, Geeta Kandhol, Suman Mahendia, Ritu Srivastava, O. P. Sinha, Tristan D. Clemons, Shyam Kumar
Summary: Graphene composites with P3HT, PCBM, and their blends were successfully prepared via a chemical mixing approach, showing good dispersion and charge transfer within the polymers. Spectroscopic analysis revealed the doping effect of graphene and potential for designing optoelectronic devices with optimized photovoltaic performance.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Chaohui Jiao, Hao Su, Mingzhi Lv, Yonggang Zhao, Wei Xiao, Yujun Fu, Dequan Liu, Junshuai Li, Qiming Liu, Deyan He
Summary: Organic-inorganic hybrid heterojunction solar cells based on p-type silicon were successfully prepared via a low-temperature solution method, achieving a preliminary power conversion efficiency over 4% through optimization of organic thin-film deposition and organic/inorganic interface. This offers a new idea and potential for the development of low-cost, high-performance solar cells.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2021)
Article
Chemistry, Physical
Yuning Liu, Biyu Long, Renjie Chen, Sumei Huang, Wei Ou-Yang, Xiaohong Chen
Summary: The power conversion efficiency of NiOx-based perovskite solar cells has significantly increased in recent years, reaching over 20%. By doping PVK with a small amount of PCBM, the stability of the perovskite layer is improved, leading to enhanced carrier transport, reduced recombination, and increased PCE to 20.91%. Additionally, the PCBM-doped PVK modification also enhances anti-UV, moisture, and thermal resistance in the perovskite solar cells.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Su Ryong Ha, Saemon Yoon, Sangwon Eom, Woo Hyeon Jeong, Jeseob Woo, Jonghee Yang, Daekyung Sung, Jae Taek Oh, Hong In Jeong, Won Il Choi, Youngjong Kang, Bo Ram Lee, Dong-Won Kang, Hyosung Choi
Summary: This study successfully controlled the grain sizes of MAPbI(3) perovskite films by inducing solubility-dependent aggregation of phenyl-C-60-butyric acid methyl ester (PCBM) molecules in the solution, leading to improved performance and stability of PeSCs. By modulating the solubility of PCBM in solution, the grain size can be tuned to enhance the power conversion efficiency and current density of the solar cells.
ACS APPLIED ENERGY MATERIALS
(2021)
Review
Energy & Fuels
Lin-Long Deng, Xin-Xing Zhan, Jheng-Wei Lin, Rong-Ming Ho, Lan-Sun Zheng, Su-Yuan Xie
Summary: This review article outlines recent progresses on isomerism of PCBMs, focusing on the effects of PCBMs isomers on the photovoltaic performance and device stability of organic or perovskite solar cells. Open questions and future directions involving isomeric PCBMs are also discussed.
Article
Nanoscience & Nanotechnology
Fani Eirini Taifakou, Muhammad Ali, Joanna Borowiec, Xiaoqi Liu, Peter A. Finn, Christian B. Nielsen, Cozmin Timis, Tamsin Nooney, Adrian Bevan, Theo Kreouzis
Summary: Organic semiconductor diodes fabricated using a blend of poly(3-hexylthiophene) and phenyl-C-61-butyric acid methyl ester achieved consistent 4 MeV alpha particle detection. The devices showed reproducible, reversible, and repeatable alpha particle detection with low-voltage operation, reaching high confidence levels with signal-to-noise ratios exceeding 20. Optimization of device dimensions and drive conditions resulted in increased gain-efficiency products, demonstrating the viability of solution-processed organic semiconductor diodes for low-voltage alpha particle detection.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Xueyan Hou, Xiaohan Duan, Mengnan Liang, Zixuan Wang, Dong Yan
Summary: Fullerene-based indoor OPVs, particularly PCBM, have potential in harvesting indoor light energy for low-power electronic devices. However, the performance has been limited due to the low tunability of the spherical structure. This study explores the use of fullerene derivative bis-PCBM in indoor OPVs, which has a higher LUMO level than PCBM. Although bis-PCBM devices have higher V-OC values, they suffer from lower efficiency compared to PCBM devices.
Article
Materials Science, Coatings & Films
Zhaojing Gao, Dieudonne Niyonkuru, Arthur Yelon, Clara Santato
Summary: The fullerene-based derivative PCBM has been widely studied as an n-type transistor channel and an organic photovoltaic material. However, disorder in solution-processed PCBM thin films complicates the understanding of charge carrier transport mechanisms. In this study, PCBM-based field effect transistors were fabricated, and the device performance was improved by reducing electron trapping and improving charge carrier injection. Single-wall carbon nanotubes were integrated into gold electrodes, which enhanced injection efficiency. Meyer-Neldel behavior was observed, and charge carrier transport was found to occur mainly in amorphous regions with hopping transport between molecules.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2023)
Article
Materials Science, Multidisciplinary
Xueyan Hou, Andrew J. Clarke, Mohammed Azzouzi, Jun Yan, Flurin Eisner, Xingyuan Shi, Mark F. Wyatt, T. John S. Dennis, Zhe Li, Jenny Nelson
Summary: Environmental stability is a major challenge for the commercialization of organic solar cells, and the degradation mechanisms are not well understood. This study investigates the correlations between different molecular parameters and the degradation rate of polymer:bis-PCBM organic solar cells under different conditions, providing insights for designing materials with improved stability.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Physics, Multidisciplinary
C. E. Martinez-Nunez, Y. Delgado-Beleno, M. Cortez-Valadez, O. Rocha-Rocha, Ramoen A. B. Alvarez, M. Flores-Acosta
Summary: DFT was used to study the electronic and vibrational properties of the chemical bond between PCBM and (CuO)n clusters. Results showed that the HOMO orbitals of PCBM shifted towards the clusters after chemical adsorption, reducing the band gap. Boundary orbitals were also redistributed towards the clusters. The primary contributions to the chemical bond came from the Cu atoms. Raman intensity and activity spectrum revealed the enhancement and new normal modes of PCBM after chemical adsorption.
Article
Engineering, Multidisciplinary
Norjannah Yusop, Fuei Pien Chee, Saafie Salleh, Fennyzra Elyce, Norsakinah Johrin, Pak Yan Moh, Mohd Sani Sarjadi, Rosfayanti Rasmidi
Summary: The properties of PTAA and PCBM thin films were studied by varying the spin coating speed and thermal annealing temperature. SEM images showed different characteristics for PTAA and PCBM at different annealing temperatures. The ideality factors of bilayer heterojunction diodes and bulk heterojunction PTAA/PCBM diodes were 5.8-60.2 and 30.8-77.2, respectively, by stacking layers. The optimum spin rate was 5000 rpm, and the most appropriate PTAA/PCBM ratios for the bilayer were 5.0/1.0 wt%, 1.0/5.0 wt%, and 3.0/3.0 wt%.
RESULTS IN ENGINEERING
(2023)
Article
Chemistry, Physical
M. Ltayef, M. Mbarek, M. M. Almoneef, K. Alimi
Summary: In this work, two different composite architectures comprising of the block and ramified MEHPPV-P3HT copolymers mixed with PCBM have been investigated. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) calculation methods were used to simulate the properties of the photo-physical and photovoltaic materials. The results indicate that the addition of PCBM reduces the HOMO-LUMO gap energy to approximately 1.4 eV, leading to enhanced charge transfer and making these composites suitable for organic solar cells.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Materials Science, Ceramics
Luciana P. Prisco, Mayara Marzano, Patricia I. Ponton, Antonio M. L. M. Costa, Celio A. da Costa Neto, Greg Sweet, Carl P. Romao, Mary Anne White, Bojan A. Marinkovic
INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
(2019)
Article
Chemistry, Physical
Jan-Hendrik Pohls, Fabian Schutt, Catherine O'Neill, Sindu Shree, Michel B. Johnson, Yogendra Kumar Mishra, Rainer Adelung, Mary Anne White
Article
Materials Science, Ceramics
Alison Madrid, Patricia Ponton, Flavio Garcia, Michel B. Johnson, Mary Anne White, Bojan A. Marinkovic
CERAMICS INTERNATIONAL
(2020)
Article
Chemistry, Physical
John A. Noel, Luc M. LeBlanc, Daphne Sunita Patterson, Laurent Kreplak, Michael D. Fleischauer, Erin R. Johnson, Mary Anne White
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Materials Science, Multidisciplinary
Stefan H. Lohaus, Michel B. Johnson, Peter F. Ahnn, Claire N. Saunders, Hillary L. S. Mith, Mary Anne White, Brent Fultz
PHYSICAL REVIEW MATERIALS
(2020)
Article
Chemistry, Multidisciplinary
Mary Anne White, Samer Kahwaji, Vera L. S. Freitas, Riko Siewert, Joseph A. Weatherby, Maria D. M. C. Ribeiro da Silva, Sergey P. Verevkin, Erin R. Johnson, Josef W. Zwanziger
Summary: Recent studies using density-functional theory calculations and high-accuracy calorimetric experiments have revealed that graphite is more thermodynamically stable than diamond at ambient pressure, with stability being driven by enthalpy at low temperatures and entropy at higher temperatures. DFT calculations showed good agreement with experimental results, providing revised values for the standard thermodynamic functions of diamond.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Thermodynamics
Samer Kahwaji, Michel B. Johnson, Mary Anne White
Summary: Phase change materials play crucial roles in achieving a more energy-efficient world. This study examines the thermal properties of these materials, such as transition temperature, enthalpy of fusion, and heat capacity, and provides recommendations for accurate property determination.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Energy & Fuels
John A. Noel, Mary Anne White
Summary: In this study, a wide variety of form-stable phase change materials were prepared using different freeze-cast matrices and PCMs, achieving enhanced thermal conductivity and mechanical stability. Alumina showed the best performance in terms of thermal conductivity at a 38% mass loading, while chitosan and carbonized chitosan scaffolds exhibited the highest PCM loading up to 95%.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2021)
Article
Chemistry, Multidisciplinary
Benjamin Sponagle, Dominic Groulx, Mary Anne White
Summary: The objective of this work was to experimentally determine the feasibility of using a PCM-based temperature control module to improve the thermal management of a tablet computer. The results showed that the PCM module could significantly reduce the temperature of internal components and extend the operating time.
APPLIED SCIENCES-BASEL
(2021)
Review
Materials Science, Multidisciplinary
Bojan A. Marinkovic, Patricia Ponton, Carl P. Romao, Thais Moreira, Mary Anne White
Summary: This review covers the history, properties, challenges, and potential applications of A(2)M O-3(12) and related ceramic materials, along with recent advances in composite materials combining them with other substances.
FRONTIERS IN MATERIALS
(2021)
Review
Biochemistry & Molecular Biology
Samer Kahwaji, Mary Anne White
Summary: Phase change materials can store thermal energy with energy densities comparable to batteries, playing a crucial role in reducing greenhouse gas emissions. Compounds with even chain alkyl lengths generally have higher melting temperatures, store more thermal energy per unit mass, and are lower in cost compared to compounds with odd alkyl chains, according to the research.
Article
Multidisciplinary Sciences
Patricia I. Ponton, Katia Yamada, Marco V. Guaman, Michel B. Johnson, Mary Anne White, Bojan A. Marinkovic
Article
Materials Science, Ceramics
Sarah N. Ellis, Carl P. Romao, Mary Anne White
CERAMICS-SWITZERLAND
(2019)
Article
Chemistry, Physical
Jimmy Jiahong Kuo, Umut Aydemir, Jan-Hendrik Pohls, Fei Zhou, Guodong Yu, Alireza Faghaninia, Francesco Ricci, Mary Anne White, Gian-Marco Rignanese, Geoffroy Hautier, Anubhav Jain, G. Jeffrey Snyder
JOURNAL OF MATERIALS CHEMISTRY A
(2019)
Article
Materials Science, Multidisciplinary
Patricia Ponton, Katia Yamada, Marco Guaman, Michel B. Johnson, Mary Anne White, Omar Pandoli, Antonio M. L. M. Costa, Bojan A. Marinkovic
MATERIALS TODAY COMMUNICATIONS
(2019)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
